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Summary Geometry Related PDB entries

K9M

Summary

Name:	1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C24 H27 N5 O
Formal charge:	0
Formula weight:	401.504 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.6	1-[4-(7-naphthalen-1-yl-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5
InChI	InChI	1.03	InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3
InChIKey	InChI	1.03	XUTSLHHFLGGLJU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4cccc5c4cccc5
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4cccc5c4cccc5

218853

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